CID 176514013

Crotocascarin m

Structural Information

Molecular Formula
C21H26O6
SMILES
C[C@@H]1C[C@]23[C@@H]4[C@@](O4)([C@H]5[C@H]([C@@]2([C@H]1O)O3)C(=C)CC[C@]6(C5=C(C(=O)O6)C)OC)C
InChI
InChI=1S/C21H26O6/c1-9-6-7-20(24-5)13(11(3)16(23)25-20)14-12(9)21-15(22)10(2)8-19(21,27-21)17-18(14,4)26-17/h10,12,14-15,17,22H,1,6-8H2,2-5H3/t10-,12-,14+,15+,17+,18+,19+,20+,21+/m1/s1
InChIKey
GRCNIPDWYGMXPC-OFXWELMESA-N
Compound name
(1S,2S,4S,5S,10S,14S,15S,16S,17R)-16-hydroxy-10-methoxy-4,7,17-trimethyl-13-methylidene-3,9,19-trioxahexacyclo[13.3.1.01,15.02,4.05,14.06,10]nonadec-6-en-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.17294 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.18022 174.6
[M+Na]+ 397.16216 182.9
[M-H]- 373.16566 184.1
[M+NH4]+ 392.20676 184.6
[M+K]+ 413.13610 184.7
[M+H-H2O]+ 357.17020 174.2
[M+HCOO]- 419.17114 176.9
[M+CH3COO]- 433.18679 182.8
[M+Na-2H]- 395.14761 176.8
[M]+ 374.17239 181.8
[M]- 374.17349 181.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.